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COMGENEX-ZINC00746742

 MMsINC code: MMs01127168
Type: Neutral
Formula: C26H35N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)CC(C)C)ccc1N1CCC(CC1)C
InChI:   InChI=1/C26H35N3O2/c1-18(2)16-25(30)28-22-10-11-24(29-14-12-19(3)13-15-29)23(17-22)26(31)27-20(4)21-8-6-5-7-9-21/h5-11,17-20H,12-16H2,1-4H3,(H,27,31)(H,28,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.585 g/mol  logS: -6.26456  SlogP: 5.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757457  Sterimol/B1: 2.2151  Sterimol/B2: 3.80773  Sterimol/B3: 3.97465
  Sterimol/B4: 13.9644  Sterimol/L: 17.7378 
 
 Surface and Volume Properties
  Accessible surface: 768.357  Positive charged surface: 540.172  Negative charged surface: 228.184  Volume: 439.25
  Hydrophobic surface: 626.324  Hydrophilic surface: 142.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.